4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one

C21H21F4N3O2 — CID 74936189

IUPAC4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)Cc2ccc(F)cc21
InChIInChI=1S/C21H21F4N3O2/c1-2-28-19-7-14(22)4-3-12(19)10-27(11-21(28)30)20(29)8-15(26)5-13-6-17(24)18(25)9-16(13)23/h3-4,6-7,9,15H,2,5,8,10-11,26H2,1H3
InChIKeyVQUGZFAOQGZJIL-UHFFFAOYSA-N
MW423.41 g/mol
LogP2.90
Rot. Bonds5

About 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one

4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 74936189) has the molecular formula C21H21F4N3O2 and a molecular weight of 423.41 g/mol. Its IUPAC name is 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one
PubChem CID74936189
Molecular FormulaC21H21F4N3O2
Molecular Weight423.41 g/mol
Exact Mass423.16
IUPAC Name4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESCCN1C(=O)CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)Cc2ccc(F)cc21
InChIInChI=1S/C21H21F4N3O2/c1-2-28-19-7-14(22)4-3-12(19)10-27(11-21(28)30)20(29)8-15(26)5-13-6-17(24)18(25)9-16(13)23/h3-4,6-7,9,15H,2,5,8,10-11,26H2,1H3
InChIKeyVQUGZFAOQGZJIL-UHFFFAOYSA-N
XLogP2.90
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methyl-3,5-dihydro-1,4-benzodiazepin-2-one
CID 68638387
2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 74935673
(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143837021
3-amino-1-(1-amino-7-methoxy-2-methylidene-3,5-dihydro-1,4-benzodiazepin-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143837087
(3R)-3-amino-1-(4-ethyl-1,4-diazepan-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44571851
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
3-amino-1-[3-(trifluoromethyl)-1,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-4-ium-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143828355
(3R)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70695073
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one
CID 54582575
(3R)-3-amino-1-[(4S)-4-methyl-6-(trifluoromethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 70689716
N-[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperidin-4-yl]acetamide
CID 24754171

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one (CID 74936189) is 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one is CCN1C(=O)CN(C(=O)CC(N)Cc2cc(F)c(F)cc2F)Cc2ccc(F)cc21.
What is the InChIKey of 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is VQUGZFAOQGZJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2/c1-2-28-19-7-14(22)4-3-12(19)10-27(11-21(28)30)20(29)8-15(26)5-13-6-17(24)18(25)9-16(13)23/h3-4,6-7,9,15H,2,5,8,10-11,26H2,1H3.
What are the key properties of 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one?
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 423.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 74936189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).